cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate

C39H60FN5O6 — CID 143732992

About cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate

cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 143732992) has the molecular formula C39H60FN5O6 and a molecular weight of 713.94 g/mol. Its IUPAC name is cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 143732992
• Molecular Formula: C39H60FN5O6
• Molecular Weight: 713.94 g/mol
• Exact Mass: 713.45
• IUPAC Name: cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(NCC(=O)N3CCCC3)(CC1)CC2.N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)OCC3CCCCC3)(CC1)CC2
• InChI: InChI=1S/C23H34FN3O3.C16H26N2O3/c24-18-12-19(13-25)27(15-18)20(28)14-26-23-9-6-22(7-10-23,8-11-23)21(29)30-16-17-4-2-1-3-5-17;1-21-14(20)15-4-7-16(8-5-15,9-6-15)17-12-13(19)18-10-2-3-11-18/h17-19,26H,1-12,14-16H2;17H,2-12H2,1H3
• InChIKey: IFIPAXKKZKGCPI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate (CID 143732992) is cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NCC(=O)N3CCCC3)(CC1)CC2.N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)OCC3CCCCC3)(CC1)CC2.

What is the InChIKey of cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is IFIPAXKKZKGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3.C16H26N2O3/c24-18-12-19(13-25)27(15-18)20(28)14-26-23-9-6-22(7-10-23,8-11-23)21(29)30-16-17-4-2-1-3-5-17;1-21-14(20)15-4-7-16(8-5-15,9-6-15)17-12-13(19)18-10-2-3-11-18/h17-19,26H,1-12,14-16H2;17H,2-12H2,1H3.

What are the key properties of cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate?

cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 713.94 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 143732992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).